
 CHEMBL366819

 62 65  0  0  0  0  0  0  0  0999 V2000
    8.7649    0.9184   -2.8264 C   0  0  0  0  0
    9.2407    0.4117   -1.4567 C   0  0  0  0  0
   10.7610    0.1555   -1.4506 C   0  0  0  0  0
   11.5812    1.4415   -1.4027 C   0  0  0  0  0
   11.0954    2.3562   -0.2873 C   0  0  0  0  0
    9.5849    2.5693   -0.3688 C   0  0  0  0  0
    8.7976    1.3271   -0.3776 N   0  0  0  0  0
    8.7664    0.6301    0.9227 C   0  0  0  0  0
    8.2007    1.4360    2.1068 C   0  0  0  0  0
    6.7795    1.9589    1.8646 C   0  0  0  0  0
    6.1823    2.8102    3.0121 C   0  0  0  0  0
    6.0760    2.0588    4.3833 C   0  0  0  0  0
    5.2289    0.7759    4.2958 C   0  0  0  0  0
    5.1408    0.0563    5.6421 C   0  0  0  0  0
    4.6398    0.9698    6.7548 C   0  0  0  0  0
    5.4681    2.2470    6.8507 C   0  0  0  0  0
    5.5094    2.9809    5.5049 C   0  0  0  0  0
    6.2947    4.2993    5.6298 C   0  0  0  0  0
    6.2946    4.9881    4.2810 C   0  0  0  0  0
    6.9710    4.1079    3.2457 C   0  0  0  0  0
    7.2197    5.1073    2.1289 C   0  0  0  0  0
    7.6002    6.3009    2.8515 O   0  0  0  0  0
    7.1053    6.2444    4.1332 C   0  0  0  0  0
    7.2684    7.1082    4.9768 O   0  0  0  0  0
    6.0442    5.4351    1.2194 C   0  0  0  0  0
    7.6806    1.0773   -2.8261 H   0  0  0  0  0
    8.9872    0.1776   -3.6026 H   0  0  0  0  0
    9.2437    1.8564   -3.1238 H   0  0  0  0  0
    8.7408   -0.5577   -1.3236 H   0  0  0  0  0
   11.0505   -0.4273   -2.3338 H   0  0  0  0  0
   11.0223   -0.4603   -0.5812 H   0  0  0  0  0
   12.6404    1.2038   -1.2539 H   0  0  0  0  0
   11.5083    1.9651   -2.3636 H   0  0  0  0  0
   11.3632    1.9300    0.6873 H   0  0  0  0  0
   11.6057    3.3231   -0.3571 H   0  0  0  0  0
    9.2683    3.2293    0.4434 H   0  0  0  0  0
    9.3552    3.1410   -1.2773 H   0  0  0  0  0
    9.7649    0.2743    1.2039 H   0  0  0  0  0
    8.1378   -0.2650    0.8218 H   0  0  0  0  0
    8.8820    2.2573    2.3489 H   0  0  0  0  0
    8.1999    0.7745    2.9806 H   0  0  0  0  0
    6.1170    1.1098    1.6597 H   0  0  0  0  0
    6.7684    2.5571    0.9470 H   0  0  0  0  0
    5.1608    3.0772    2.7046 H   0  0  0  0  0
    7.0902    1.7669    4.6893 H   0  0  0  0  0
    4.2184    1.0231    3.9481 H   0  0  0  0  0
    5.6567    0.0788    3.5688 H   0  0  0  0  0
    4.4756   -0.8093    5.5520 H   0  0  0  0  0
    6.1317   -0.3306    5.9103 H   0  0  0  0  0
    3.5900    1.2288    6.5691 H   0  0  0  0  0
    4.6714    0.4370    7.7123 H   0  0  0  0  0
    5.0377    2.8974    7.6209 H   0  0  0  0  0
    6.4869    1.9994    7.1746 H   0  0  0  0  0
    4.4741    3.2392    5.2365 H   0  0  0  0  0
    5.8300    4.9496    6.3808 H   0  0  0  0  0
    7.3198    4.1099    5.9729 H   0  0  0  0  0
    5.2645    5.2350    3.9952 H   0  0  0  0  0
    7.9620    3.8350    3.6423 H   0  0  0  0  0
    8.0759    4.8017    1.5222 H   0  0  0  0  0
    5.1948    5.8444    1.7754 H   0  0  0  0  0
    5.7054    4.5609    0.6578 H   0  0  0  0  0
    6.3375    6.2084    0.5001 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL366819

>  <PubChem CID>
44384258

>  <Formula>
C22H37NO2

>  <Molecular Weight>
347.543000

>  <IUPAC Name>
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[3-(2-methylpiperidin-1-yl)propyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CCCCN1CCCC2C3CCCCC3CC4C2C(OC4=O)C

>  <Isomeric SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3CCCC[C@@H]3[C@H]2CCCN4CCCCC4C)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C22H37NO2/c1-15-8-5-6-12-23(15)13-7-11-19-18-10-4-3-9-17(18)14-20-21(19)16(2)25-22(20)24/h15-21H,3-14H2,1-2H3/t15?,16-,17+,18-,19+,20-,21+/m0/s1

>  <InChI Key>
ADHSKYZRIOAFEG-SPHRIPSTSA-N

